(8aS)-7-(4-chloro-1,3-dimethylpyrazole-5-carbonyl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one

C12H15ClN4O3 — CID 125159646

IUPAC(8aS)-7-(4-chloro-1,3-dimethylpyrazole-5-carbonyl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
SMILESCc1nn(C)c(C(=O)N2CCN3C(=O)OC[C@@H]3C2)c1Cl
InChIInChI=1S/C12H15ClN4O3/c1-7-9(13)10(15(2)14-7)11(18)16-3-4-17-8(5-16)6-20-12(17)19/h8H,3-6H2,1-2H3/t8-/m0/s1
InChIKeyZVOQUYZWCKSYQA-QMMMGPOBSA-N
MW298.73 g/mol
LogP0.66
Rot. Bonds1

About (8aS)-7-(4-chloro-1,3-dimethylpyrazole-5-carbonyl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one

(8aS)-7-(4-chloro-1,3-dimethylpyrazole-5-carbonyl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one (PubChem CID 125159646) has the molecular formula C12H15ClN4O3 and a molecular weight of 298.73 g/mol. Its IUPAC name is (8aS)-7-(4-chloro-1,3-dimethylpyrazole-5-carbonyl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one.

Molecular Properties

Compound Name(8aS)-7-(4-chloro-1,3-dimethylpyrazole-5-carbonyl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
PubChem CID125159646
Molecular FormulaC12H15ClN4O3
Molecular Weight298.73 g/mol
Exact Mass298.08
IUPAC Name(8aS)-7-(4-chloro-1,3-dimethylpyrazole-5-carbonyl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
SMILESCc1nn(C)c(C(=O)N2CCN3C(=O)OC[C@@H]3C2)c1Cl
InChIInChI=1S/C12H15ClN4O3/c1-7-9(13)10(15(2)14-7)11(18)16-3-4-17-8(5-16)6-20-12(17)19/h8H,3-6H2,1-2H3/t8-/m0/s1
InChIKeyZVOQUYZWCKSYQA-QMMMGPOBSA-N
XLogP0.66
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.73
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

7-(4-chloro-1,3-dimethylpyrazole-5-carbonyl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
CID 118762675
7-(4,5,6-trimethyl-2-oxo-1H-pyridine-3-carbonyl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
CID 121495469
(4-chloro-1,3-dimethylpyrazol-5-yl)-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]methanone
CID 119064301
7-(7-chloro-1-methylindole-2-carbonyl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
CID 119062772
(8aS)-7-(2,8-dimethylquinoline-3-carbonyl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
CID 126430589
(4-chloro-1,3-dimethylpyrazol-5-yl)-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 4768606
(8aS)-3-oxo-N-propan-2-yl-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide
CID 131632861
(4-chloro-1,3-dimethylpyrazol-5-yl)-[(3S,4R)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]methanone
CID 133123724
7-(3-methylimidazo[1,2-a]pyridine-2-carbonyl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
CID 155494740
7-[3-(3-methylphenyl)benzoyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
CID 131929939
7-(3-methyl-1H-indole-2-carbonyl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
CID 119067289
(8aR)-7-(2,3,4-trimethoxybenzoyl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
CID 125177866

Frequently Asked Questions

What is the IUPAC name of (8aS)-7-(4-chloro-1,3-dimethylpyrazole-5-carbonyl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one?
The IUPAC name of (8aS)-7-(4-chloro-1,3-dimethylpyrazole-5-carbonyl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one (CID 125159646) is (8aS)-7-(4-chloro-1,3-dimethylpyrazole-5-carbonyl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one.
What is the SMILES notation for (8aS)-7-(4-chloro-1,3-dimethylpyrazole-5-carbonyl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one?
The canonical SMILES for (8aS)-7-(4-chloro-1,3-dimethylpyrazole-5-carbonyl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one is Cc1nn(C)c(C(=O)N2CCN3C(=O)OC[C@@H]3C2)c1Cl.
What is the InChIKey of (8aS)-7-(4-chloro-1,3-dimethylpyrazole-5-carbonyl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one?
The InChIKey is ZVOQUYZWCKSYQA-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H15ClN4O3/c1-7-9(13)10(15(2)14-7)11(18)16-3-4-17-8(5-16)6-20-12(17)19/h8H,3-6H2,1-2H3/t8-/m0/s1.
What are the key properties of (8aS)-7-(4-chloro-1,3-dimethylpyrazole-5-carbonyl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one?
(8aS)-7-(4-chloro-1,3-dimethylpyrazole-5-carbonyl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one has a molecular weight of 298.73 g/mol, XLogP of 0.66, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-7-(4-chloro-1,3-dimethylpyrazole-5-carbonyl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one is sourced from PubChem (CID 125159646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).